GENERAL INFO

Title: 000155578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1158.62035977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2204 1.3601 -3.8637 8.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6666 -155.8491 -137.1245 -6.2509 1.3682 1.0275

JOB |

Energies

Energy Value Units
SCF Done: -1158.62027574 Eh
Zero-point correction 0.382130 Eh
Thermal correction to Energy 0.407354 Eh
Thermal correction to Enthalpy 0.408298 Eh
Thermal correction to Gibbs Free Energy 0.325746 Eh
Sum of electronic and zero-point Energies -1158.238146 Eh
Sum of electronic and thermal Energies -1158.212922 Eh
Sum of electronic and thermal Enthalpies -1158.211977 Eh
Sum of electronic and thermal Free Energies -1158.294530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3083 -0.3288 3.9233 8.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1688 -153.9540 -137.2636 9.5108 -2.2115 2.1860

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